(1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 410479
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C20H24N4O/c21-19-16(7-4-10-22-19)12-23-13-17-8-9-18(14-23)24(20(17)25)11-15-5-2-1-3-6-15/h1-7,10,17-18H,8-9,11-14H2,(H2,21,22)/t17-,18+/m0/s1
• InChIKey: BRNDIGITJNTGPW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-amino-3-pyridinyl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.123649366
• LogD (pH = 7.4): 1.5674239
• Log P: 1.9446446
• Molar Refractivity: 99.615 cm^3
• Polarizability: 38.013443 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.08
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4